MassBank Record: IA000053



 15d-PGJ2-[d4]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000053
RECORD_TITLE: 15d-PGJ2-[d4]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1-
DATE: 2018.11.21
AUTHORS: , Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID QExHF03_NM_0000149.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 15d-PGJ2-[d4] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H30O4 CH$EXACT_MASS: 334.21441 CH$SMILES: CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C=CC1=O CH$IUPAC: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1 CH$LINK: CHEBI CHEBI:27485 CH$LINK: LIPIDMAPS LMFA03010019 CH$LINK: INCHIKEY UQOQENZZLBSFKO-POPPZSFYSA-N CH$LINK: PUBCHEM CID:5280884 CH$LINK: COMPTOX DTXSID4041105
AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523] AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 319.2217 MS$FOCUSED_ION: PRECURSOR_M/Z 319.2217 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-004i-0091000000-f8546e8a80025ec8f194 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01351776123047 59.014 59.0135 0.30096893877228775 161.09271011352538 161.093 161.0925 1.3043035857627643 203.14439697265624 203.144 203.1443 0.4773584898173652 245.18786697387696 245.188 245.1878 0.2731533826037268 275.23179321289064 275.232 275.2318 -0.024659611992873916 301.211164855957 301.211 301.211 0.5473105464890627 319.2216827392578 precursor 319.221675390909 0.02301957970271832 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.01351776123047 1612536.425 21 161.09271011352538 2365513.1149999998 31 203.14439697265624 1.03503559E7 137 245.18786697387696 1877320.7 24 275.23179321289064 7.5420303E7 999 301.211164855957 2683520.1350000002 35 319.2216827392578 7873653.575 104 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)